REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2jai_1_A DATA FIRST_RESID 8 DATA SEQUENCE AFGRATHAVV RALPESLGQH ALRSAKGEEV DVARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVELPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEVDXXKEA DATA SEQUENCE LEKLQLNIVE XKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV XXGLHLKSFC SXAGPNLIAI GSSESAQKAL KIXQQXSDHR DATA SEQUENCE YDKLTVPDDI AANCIYLNIP NKGHVLLHRT PEEYPESAKV YEKLKDHXLI DATA SEQUENCE PVSXSELEKV DGLLTCCSVL INK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.697 177.584 0.189 0.000 1.274 8 A CA 0.000 52.125 52.037 0.146 0.000 0.836 8 A CB 0.000 19.052 19.000 0.086 0.000 0.831 9 F N 2.872 122.890 119.950 0.113 0.000 2.484 9 F HA 0.492 5.019 4.527 -0.001 0.000 0.360 9 F C 1.301 177.243 175.800 0.236 0.000 1.101 9 F CA 1.572 59.652 58.000 0.133 0.000 1.251 9 F CB 1.091 40.132 39.000 0.069 0.000 1.132 9 F HN 1.764 nan 8.300 nan 0.000 0.570 10 G N 2.402 110.751 108.800 -0.753 0.000 2.175 10 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.244 10 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.244 10 G C 0.254 174.955 174.900 -0.331 0.000 0.982 10 G CA 0.015 44.755 45.100 -0.601 0.000 0.641 10 G HN 0.746 nan 8.290 nan 0.000 0.527 11 R N 0.041 120.428 120.500 -0.188 0.000 2.484 11 R HA 0.613 4.953 4.340 -0.001 0.000 0.293 11 R C 0.649 176.879 176.300 -0.116 0.000 1.023 11 R CA 0.840 56.864 56.100 -0.127 0.000 1.037 11 R CB 0.702 30.968 30.300 -0.056 0.000 0.951 11 R HN 1.747 nan 8.270 nan 0.000 0.418 12 A N 1.223 123.976 122.820 -0.112 0.000 2.515 12 A HA 0.657 4.977 4.320 -0.001 0.000 0.296 12 A C 0.853 178.406 177.584 -0.052 0.000 1.094 12 A CA -0.095 51.899 52.037 -0.072 0.000 0.718 12 A CB 2.081 21.026 19.000 -0.092 0.000 1.307 12 A HN 0.824 nan 8.150 nan 0.000 0.408 13 T N -2.371 112.189 114.554 0.010 0.000 2.966 13 T HA 0.369 4.718 4.350 -0.001 0.000 0.254 13 T C 0.185 174.753 174.700 -0.220 0.000 0.961 13 T CA 0.575 62.649 62.100 -0.044 0.000 0.915 13 T CB -0.224 68.693 68.868 0.081 0.000 1.186 13 T HN 0.679 nan 8.240 nan 0.000 0.505 14 H N 0.649 119.690 119.070 -0.049 0.000 2.895 14 H HA 0.843 5.398 4.556 -0.001 0.000 0.373 14 H C -0.884 174.419 175.328 -0.042 0.000 1.174 14 H CA -0.474 55.550 56.048 -0.040 0.000 1.144 14 H CB 1.993 31.740 29.762 -0.025 0.000 1.793 14 H HN 0.461 nan 8.280 nan 0.000 0.551 15 A N 1.735 124.596 122.820 0.068 0.000 2.393 15 A HA 0.635 4.955 4.320 -0.001 0.000 0.306 15 A C -1.178 176.440 177.584 0.056 0.000 1.050 15 A CA -0.673 51.384 52.037 0.034 0.000 0.724 15 A CB 1.134 20.119 19.000 -0.025 0.000 1.248 15 A HN 0.441 nan 8.150 nan 0.000 0.424 16 V N 3.119 123.071 119.914 0.062 0.000 2.394 16 V HA 0.582 4.702 4.120 -0.001 0.000 0.282 16 V C 0.282 176.428 176.094 0.087 0.000 1.031 16 V CA -0.177 62.163 62.300 0.066 0.000 0.881 16 V CB 1.043 32.899 31.823 0.056 0.000 0.982 16 V HN 1.101 nan 8.190 nan 0.000 0.451 17 V N 3.238 123.209 119.914 0.096 0.000 3.155 17 V HA 0.833 4.953 4.120 -0.001 0.000 0.313 17 V C -0.644 175.525 176.094 0.125 0.000 1.162 17 V CA -1.151 61.237 62.300 0.147 0.000 1.048 17 V CB 2.286 34.218 31.823 0.181 0.000 1.092 17 V HN 0.837 nan 8.190 nan 0.000 0.447 18 R N 0.573 121.159 120.500 0.143 0.000 2.564 18 R HA 0.764 5.103 4.340 -0.001 0.000 0.284 18 R C -0.372 175.898 176.300 -0.051 0.000 1.031 18 R CA 0.021 56.145 56.100 0.041 0.000 0.904 18 R CB 1.982 32.274 30.300 -0.013 0.000 1.199 18 R HN 1.409 nan 8.270 nan 0.000 0.443 19 A N 3.574 126.360 122.820 -0.056 0.000 2.425 19 A HA 0.338 4.657 4.320 -0.001 0.000 0.242 19 A C -0.257 177.159 177.584 -0.281 0.000 1.077 19 A CA -0.408 51.537 52.037 -0.154 0.000 0.781 19 A CB 0.036 19.007 19.000 -0.048 0.000 1.020 19 A HN 0.612 nan 8.150 nan 0.000 0.494 20 L N 1.090 122.090 121.223 -0.372 0.000 2.326 20 L HA 0.709 5.048 4.340 -0.001 0.000 0.278 20 L C -2.322 174.447 176.870 -0.169 0.000 1.092 20 L CA -1.660 52.992 54.840 -0.313 0.000 0.810 20 L CB 0.287 42.120 42.059 -0.376 0.000 1.153 20 L HN 0.395 nan 8.230 nan 0.000 0.439 21 P HA 0.187 nan 4.420 nan 0.000 0.278 21 P C 0.043 177.315 177.300 -0.047 0.000 1.258 21 P CA -0.377 62.681 63.100 -0.071 0.000 0.811 21 P CB 1.297 32.966 31.700 -0.052 0.000 1.063 22 E N 1.531 121.717 120.200 -0.023 0.000 2.130 22 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 22 E C 1.678 178.292 176.600 0.023 0.000 0.998 22 E CA 2.316 58.714 56.400 -0.004 0.000 0.806 22 E CB -0.869 28.834 29.700 0.005 0.000 0.738 22 E HN 0.442 nan 8.360 nan 0.000 0.459 23 S N -0.202 115.525 115.700 0.046 0.000 2.507 23 S HA -0.116 4.354 4.470 -0.001 0.000 0.235 23 S C 2.025 176.700 174.600 0.125 0.000 0.988 23 S CA 0.765 59.047 58.200 0.137 0.000 0.944 23 S CB -0.543 62.719 63.200 0.103 0.000 0.762 23 S HN 0.422 nan 8.310 nan 0.000 0.526 24 L N 1.912 123.160 121.223 0.042 0.000 2.042 24 L HA 0.002 4.342 4.340 -0.001 0.000 0.210 24 L C 2.490 179.377 176.870 0.028 0.000 1.076 24 L CA 1.816 56.671 54.840 0.026 0.000 0.749 24 L CB -1.152 40.882 42.059 -0.041 0.000 0.893 24 L HN 0.419 nan 8.230 nan 0.000 0.432 25 G N -1.262 107.542 108.800 0.006 0.000 2.459 25 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 25 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 25 G C 1.426 176.297 174.900 -0.048 0.000 1.183 25 G CA 0.697 45.790 45.100 -0.013 0.000 0.776 25 G HN 0.418 nan 8.290 nan 0.000 0.552 26 Q N -0.687 119.046 119.800 -0.113 0.000 2.339 26 Q HA 0.075 4.414 4.340 -0.001 0.000 0.205 26 Q C 1.946 177.726 176.000 -0.367 0.000 0.925 26 Q CA 0.717 56.347 55.803 -0.289 0.000 0.898 26 Q CB 0.113 28.558 28.738 -0.489 0.000 1.013 26 Q HN 0.639 nan 8.270 nan 0.000 0.504 27 H N -0.912 118.167 119.070 0.015 0.000 2.885 27 H HA 0.373 4.928 4.556 -0.001 0.000 0.260 27 H C 0.307 175.654 175.328 0.031 0.000 0.985 27 H CA 0.256 56.315 56.048 0.018 0.000 1.210 27 H CB 0.636 30.405 29.762 0.011 0.000 1.466 27 H HN 0.036 nan 8.280 nan 0.000 0.493 28 A N 2.103 124.999 122.820 0.127 0.000 2.498 28 A HA 0.239 4.558 4.320 -0.001 0.000 0.239 28 A C 0.559 178.204 177.584 0.103 0.000 1.068 28 A CA -0.295 51.820 52.037 0.130 0.000 0.766 28 A CB -0.036 19.056 19.000 0.155 0.000 1.003 28 A HN 0.267 nan 8.150 nan 0.000 0.497 29 L N 2.348 123.631 121.223 0.101 0.000 2.461 29 L HA 0.376 4.715 4.340 -0.001 0.000 0.272 29 L C 0.953 177.847 176.870 0.040 0.000 1.197 29 L CA 0.261 55.138 54.840 0.061 0.000 0.836 29 L CB 0.087 42.177 42.059 0.052 0.000 1.105 29 L HN 0.933 nan 8.230 nan 0.000 0.477 30 R N 0.161 120.671 120.500 0.016 0.000 2.604 30 R HA 0.312 4.652 4.340 -0.001 0.000 0.270 30 R C 0.033 176.326 176.300 -0.011 0.000 1.052 30 R CA -0.397 55.703 56.100 -0.000 0.000 0.902 30 R CB 1.392 31.699 30.300 0.013 0.000 1.233 30 R HN 0.604 nan 8.270 nan 0.000 0.455 31 S N 0.854 116.540 115.700 -0.024 0.000 2.436 31 S HA 0.148 4.618 4.470 -0.001 0.000 0.228 31 S C 0.856 175.450 174.600 -0.011 0.000 1.014 31 S CA 0.559 58.745 58.200 -0.024 0.000 0.950 31 S CB 0.098 63.276 63.200 -0.036 0.000 0.784 31 S HN 0.813 nan 8.310 nan 0.000 0.504 32 A N 0.462 123.279 122.820 -0.005 0.000 2.527 32 A HA 0.795 5.114 4.320 -0.001 0.000 0.293 32 A C -0.338 177.247 177.584 0.003 0.000 1.117 32 A CA -0.556 51.481 52.037 -0.000 0.000 0.723 32 A CB 0.695 19.697 19.000 0.003 0.000 1.313 32 A HN 0.546 nan 8.150 nan 0.000 0.411 33 K N -0.105 120.296 120.400 0.002 0.000 2.326 33 K HA 0.611 4.930 4.320 -0.001 0.000 0.275 33 K C 0.481 177.084 176.600 0.005 0.000 1.018 33 K CA 0.300 56.589 56.287 0.002 0.000 0.962 33 K CB 0.545 33.046 32.500 0.001 0.000 0.953 33 K HN 2.306 nan 8.250 nan 0.000 0.475 34 G N 0.253 109.056 108.800 0.004 0.000 2.815 34 G HA2 0.498 4.457 3.960 -0.001 0.000 0.305 34 G HA3 0.498 4.457 3.960 -0.001 0.000 0.305 34 G C -1.225 173.677 174.900 0.005 0.000 1.277 34 G CA -0.659 44.445 45.100 0.008 0.000 0.795 34 G HN 0.699 nan 8.290 nan 0.000 0.528 35 E N 0.611 120.815 120.200 0.006 0.000 2.390 35 E HA 0.240 4.589 4.350 -0.001 0.000 0.261 35 E C 0.061 176.662 176.600 0.002 0.000 1.076 35 E CA -0.197 56.205 56.400 0.003 0.000 0.905 35 E CB 1.369 31.071 29.700 0.004 0.000 0.984 35 E HN 0.494 nan 8.360 nan 0.000 0.427 36 E N 1.411 121.609 120.200 -0.003 0.000 2.529 36 E HA -0.067 4.283 4.350 -0.001 0.000 0.259 36 E C -0.785 175.814 176.600 -0.001 0.000 0.966 36 E CA -0.288 56.108 56.400 -0.006 0.000 0.937 36 E CB 0.567 30.262 29.700 -0.009 0.000 0.923 36 E HN 0.170 nan 8.360 nan 0.000 0.468 37 V N 5.155 125.068 119.914 -0.001 0.000 2.521 37 V HA -0.056 4.064 4.120 -0.001 0.000 0.286 37 V C 0.467 176.561 176.094 -0.000 0.000 1.034 37 V CA 0.030 62.334 62.300 0.005 0.000 1.045 37 V CB 1.087 32.916 31.823 0.010 0.000 0.974 37 V HN 0.670 nan 8.190 nan 0.000 0.480 38 D N 4.606 125.008 120.400 0.003 0.000 2.374 38 D HA 0.127 4.766 4.640 -0.001 0.000 0.240 38 D C 0.890 177.191 176.300 0.001 0.000 1.229 38 D CA 0.022 54.023 54.000 0.001 0.000 0.895 38 D CB 1.630 42.432 40.800 0.002 0.000 1.046 38 D HN 0.287 nan 8.370 nan 0.000 0.498 39 V N 4.371 124.283 119.914 -0.004 0.000 2.427 39 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 39 V C 2.479 178.568 176.094 -0.008 0.000 1.051 39 V CA 1.911 64.206 62.300 -0.009 0.000 1.048 39 V CB -0.598 31.218 31.823 -0.012 0.000 0.666 39 V HN 0.664 nan 8.190 nan 0.000 0.456 40 A N 0.133 122.952 122.820 -0.003 0.000 1.908 40 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 40 A C 2.414 180.002 177.584 0.007 0.000 1.181 40 A CA 2.229 54.267 52.037 0.001 0.000 0.627 40 A CB -0.558 18.443 19.000 0.002 0.000 0.818 40 A HN 0.487 nan 8.150 nan 0.000 0.445 41 R N -0.554 119.951 120.500 0.007 0.000 2.075 41 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 41 R C 2.338 178.649 176.300 0.018 0.000 1.126 41 R CA 1.321 57.429 56.100 0.012 0.000 0.963 41 R CB -0.434 29.872 30.300 0.010 0.000 0.858 41 R HN 0.433 nan 8.270 nan 0.000 0.435 42 A N 0.882 123.710 122.820 0.013 0.000 1.948 42 A HA -0.276 4.043 4.320 -0.001 0.000 0.220 42 A C 1.968 179.567 177.584 0.025 0.000 1.177 42 A CA 2.071 54.116 52.037 0.014 0.000 0.636 42 A CB -0.561 18.436 19.000 -0.006 0.000 0.815 42 A HN 0.562 nan 8.150 nan 0.000 0.449 43 E N -0.130 120.080 120.200 0.016 0.000 2.046 43 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 43 E C 2.108 178.747 176.600 0.065 0.000 0.982 43 E CA 1.464 57.882 56.400 0.031 0.000 0.800 43 E CB -0.291 29.413 29.700 0.008 0.000 0.756 43 E HN 0.485 nan 8.360 nan 0.000 0.449 44 R N 0.356 120.881 120.500 0.042 0.000 2.096 44 R HA -0.173 4.167 4.340 -0.001 0.000 0.240 44 R C 2.426 178.757 176.300 0.053 0.000 1.139 44 R CA 2.290 58.414 56.100 0.041 0.000 0.952 44 R CB -0.322 29.993 30.300 0.025 0.000 0.854 44 R HN 0.326 nan 8.270 nan 0.000 0.436 45 Q N -1.116 118.718 119.800 0.056 0.000 2.050 45 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 45 Q C 2.123 178.176 176.000 0.090 0.000 0.980 45 Q CA 1.738 57.578 55.803 0.061 0.000 0.840 45 Q CB -0.364 28.403 28.738 0.049 0.000 0.898 45 Q HN 0.589 nan 8.270 nan 0.000 0.424 46 H N 0.861 119.929 119.070 -0.005 0.000 2.353 46 H HA -0.105 4.450 4.556 -0.001 0.000 0.300 46 H C 1.860 177.233 175.328 0.076 0.000 1.090 46 H CA 1.483 57.529 56.048 -0.004 0.000 1.327 46 H CB 0.367 30.096 29.762 -0.055 0.000 1.383 46 H HN 0.343 nan 8.280 nan 0.000 0.508 47 Q N 0.153 120.005 119.800 0.087 0.000 2.124 47 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 47 Q C 2.731 178.732 176.000 0.002 0.000 0.977 47 Q CA 1.257 57.079 55.803 0.032 0.000 0.850 47 Q CB 0.108 28.876 28.738 0.051 0.000 0.901 47 Q HN 0.461 nan 8.270 nan 0.000 0.429 48 L N -0.745 120.493 121.223 0.025 0.000 2.056 48 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 48 L C 2.365 179.249 176.870 0.023 0.000 1.078 48 L CA 1.233 56.084 54.840 0.018 0.000 0.749 48 L CB -0.533 41.541 42.059 0.026 0.000 0.901 48 L HN 0.235 nan 8.230 nan 0.000 0.433 49 Y N 0.266 120.500 120.300 -0.110 0.000 2.145 49 Y HA -0.252 4.297 4.550 -0.001 0.000 0.286 49 Y C 2.386 178.187 175.900 -0.165 0.000 1.145 49 Y CA 1.781 59.803 58.100 -0.131 0.000 1.148 49 Y CB -0.231 38.142 38.460 -0.146 0.000 0.981 49 Y HN -0.146 nan 8.280 nan 0.000 0.507 50 V N 0.305 120.180 119.914 -0.066 0.000 2.343 50 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 50 V C 2.644 178.660 176.094 -0.131 0.000 1.051 50 V CA 1.872 64.085 62.300 -0.146 0.000 1.036 50 V CB -1.619 30.124 31.823 -0.134 0.000 0.654 50 V HN 0.655 nan 8.190 nan 0.000 0.451 51 G N -0.041 108.706 108.800 -0.089 0.000 2.440 51 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 51 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 51 G C 1.658 176.496 174.900 -0.103 0.000 1.154 51 G CA 1.327 46.381 45.100 -0.076 0.000 0.767 51 G HN 0.391 nan 8.290 nan 0.000 0.552 52 V N 0.949 120.784 119.914 -0.132 0.000 2.261 52 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 52 V C 2.931 178.913 176.094 -0.187 0.000 1.047 52 V CA 1.644 63.851 62.300 -0.154 0.000 1.015 52 V CB -0.522 31.195 31.823 -0.178 0.000 0.642 52 V HN 0.349 nan 8.190 nan 0.000 0.446 53 L N 0.015 121.083 121.223 -0.259 0.000 2.017 53 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 53 L C 2.514 179.281 176.870 -0.171 0.000 1.073 53 L CA 1.930 56.623 54.840 -0.246 0.000 0.745 53 L CB -1.064 40.811 42.059 -0.307 0.000 0.894 53 L HN 0.480 nan 8.230 nan 0.000 0.432 54 G N -1.753 106.960 108.800 -0.146 0.000 2.508 54 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.212 54 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.212 54 G C 1.699 176.541 174.900 -0.097 0.000 1.206 54 G CA 0.670 45.703 45.100 -0.112 0.000 0.822 54 G HN 0.238 nan 8.290 nan 0.000 0.550 55 S N -0.141 115.508 115.700 -0.085 0.000 2.335 55 S HA -0.072 4.397 4.470 -0.001 0.000 0.216 55 S C 2.281 176.837 174.600 -0.073 0.000 1.032 55 S CA 1.897 60.056 58.200 -0.069 0.000 1.000 55 S CB -0.355 62.812 63.200 -0.056 0.000 0.928 55 S HN 0.336 nan 8.310 nan 0.000 0.434 56 K N 0.277 120.630 120.400 -0.079 0.000 2.026 56 K HA -0.007 4.313 4.320 -0.001 0.000 0.208 56 K C 1.884 178.434 176.600 -0.082 0.000 1.048 56 K CA 1.448 57.690 56.287 -0.074 0.000 0.929 56 K CB -0.236 32.219 32.500 -0.075 0.000 0.713 56 K HN 0.392 nan 8.250 nan 0.000 0.439 57 L N -0.680 120.481 121.223 -0.102 0.000 2.567 57 L HA 0.170 4.509 4.340 -0.001 0.000 0.225 57 L C 1.084 177.888 176.870 -0.110 0.000 1.119 57 L CA 0.416 55.190 54.840 -0.109 0.000 0.871 57 L CB 0.285 42.265 42.059 -0.132 0.000 1.036 57 L HN 0.553 nan 8.230 nan 0.000 0.459 58 G N 0.946 109.682 108.800 -0.107 0.000 2.143 58 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.248 58 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.248 58 G C 0.245 175.064 174.900 -0.135 0.000 0.991 58 G CA -0.187 44.849 45.100 -0.108 0.000 0.689 58 G HN 0.220 nan 8.290 nan 0.000 0.522 59 L N -0.020 121.115 121.223 -0.145 0.000 2.456 59 L HA 0.550 4.890 4.340 -0.001 0.000 0.272 59 L C 1.284 178.042 176.870 -0.187 0.000 1.189 59 L CA 0.354 55.089 54.840 -0.174 0.000 0.846 59 L CB 0.362 42.333 42.059 -0.147 0.000 1.111 59 L HN 0.474 nan 8.230 nan 0.000 0.475 60 Q N 3.505 123.130 119.800 -0.292 0.000 2.323 60 Q HA 0.448 4.788 4.340 -0.001 0.000 0.257 60 Q C -0.604 175.332 176.000 -0.107 0.000 1.022 60 Q CA -0.363 55.294 55.803 -0.244 0.000 0.919 60 Q CB 0.709 29.182 28.738 -0.441 0.000 1.220 60 Q HN 0.465 nan 8.270 nan 0.000 0.427 61 V N 2.880 122.763 119.914 -0.052 0.000 2.394 61 V HA 0.427 4.546 4.120 -0.001 0.000 0.282 61 V C 0.054 176.161 176.094 0.022 0.000 1.031 61 V CA -0.746 61.546 62.300 -0.013 0.000 0.881 61 V CB 1.812 33.616 31.823 -0.032 0.000 0.982 61 V HN 0.717 nan 8.190 nan 0.000 0.451 62 V N 5.045 124.987 119.914 0.047 0.000 2.333 62 V HA 0.317 4.437 4.120 -0.001 0.000 0.274 62 V C 0.178 176.300 176.094 0.047 0.000 1.028 62 V CA -0.544 61.785 62.300 0.049 0.000 0.851 62 V CB 1.019 32.876 31.823 0.057 0.000 1.000 62 V HN 0.908 nan 8.190 nan 0.000 0.456 63 E N 5.616 125.841 120.200 0.042 0.000 2.046 63 E HA 0.439 4.789 4.350 -0.001 0.000 0.279 63 E C -0.787 175.839 176.600 0.042 0.000 0.989 63 E CA -0.353 56.078 56.400 0.053 0.000 0.798 63 E CB 1.368 31.098 29.700 0.049 0.000 1.086 63 E HN 0.562 nan 8.360 nan 0.000 0.399 64 L N 5.058 126.307 121.223 0.043 0.000 2.395 64 L HA 0.360 4.699 4.340 -0.001 0.000 0.269 64 L C -1.818 175.061 176.870 0.014 0.000 1.133 64 L CA -2.078 52.777 54.840 0.025 0.000 0.812 64 L CB 0.234 42.305 42.059 0.021 0.000 1.125 64 L HN 0.304 nan 8.230 nan 0.000 0.452 65 P HA 0.139 nan 4.420 nan 0.000 0.274 65 P C -0.825 176.462 177.300 -0.022 0.000 1.231 65 P CA -0.466 62.630 63.100 -0.006 0.000 0.790 65 P CB 0.986 32.683 31.700 -0.005 0.000 0.951 66 A N 1.990 124.789 122.820 -0.035 0.000 2.445 66 A HA 0.229 4.548 4.320 -0.001 0.000 0.242 66 A C 0.184 177.745 177.584 -0.039 0.000 1.075 66 A CA 0.230 52.235 52.037 -0.054 0.000 0.777 66 A CB -0.312 18.649 19.000 -0.065 0.000 1.013 66 A HN 0.567 nan 8.150 nan 0.000 0.493 67 D N 1.003 121.378 120.400 -0.041 0.000 2.549 67 D HA 0.229 4.868 4.640 -0.001 0.000 0.251 67 D C 0.530 176.810 176.300 -0.033 0.000 1.153 67 D CA -0.442 53.540 54.000 -0.031 0.000 0.861 67 D CB 1.065 41.850 40.800 -0.024 0.000 1.207 67 D HN 0.431 nan 8.370 nan 0.000 0.543 68 E N 1.363 121.545 120.200 -0.030 0.000 2.265 68 E HA -0.115 4.235 4.350 -0.001 0.000 0.196 68 E C 1.440 178.015 176.600 -0.041 0.000 0.996 68 E CA 0.730 57.112 56.400 -0.030 0.000 0.832 68 E CB 0.101 29.786 29.700 -0.026 0.000 0.756 68 E HN 0.534 nan 8.360 nan 0.000 0.491 69 S N -0.610 115.065 115.700 -0.042 0.000 2.548 69 S HA 0.096 4.565 4.470 -0.001 0.000 0.215 69 S C 0.882 175.460 174.600 -0.036 0.000 0.976 69 S CA -0.226 57.944 58.200 -0.051 0.000 0.908 69 S CB 0.025 63.200 63.200 -0.042 0.000 0.781 69 S HN 0.039 nan 8.310 nan 0.000 0.519 70 L N 1.836 123.045 121.223 -0.024 0.000 2.387 70 L HA 0.456 4.796 4.340 -0.001 0.000 0.259 70 L C -2.248 174.617 176.870 -0.008 0.000 1.050 70 L CA -2.021 52.813 54.840 -0.009 0.000 0.922 70 L CB 1.597 43.652 42.059 -0.006 0.000 1.280 70 L HN -0.050 nan 8.230 nan 0.000 0.449 71 P HA -0.113 nan 4.420 nan 0.000 0.222 71 P C 0.491 177.801 177.300 0.018 0.000 1.147 71 P CA 1.086 64.203 63.100 0.029 0.000 0.790 71 P CB 0.307 32.065 31.700 0.097 0.000 0.780 72 D N -1.264 119.169 120.400 0.055 0.000 2.342 72 D HA 0.011 4.651 4.640 -0.001 0.000 0.221 72 D C 1.253 177.562 176.300 0.014 0.000 1.101 72 D CA 0.165 54.237 54.000 0.119 0.000 0.837 72 D CB -0.159 40.790 40.800 0.248 0.000 0.938 72 D HN 0.271 nan 8.370 nan 0.000 0.508 73 C N -1.388 117.871 119.300 -0.068 0.000 2.456 73 C HA 0.030 4.489 4.460 -0.001 0.000 0.279 73 C C 2.490 177.390 174.990 -0.151 0.000 1.427 73 C CA -0.320 58.657 59.018 -0.067 0.000 1.778 73 C CB -1.385 26.323 27.740 -0.054 0.000 1.842 73 C HN 0.151 nan 8.230 nan 0.000 0.531 74 V N 0.643 120.342 119.914 -0.358 0.000 2.568 74 V HA -0.051 4.068 4.120 -0.001 0.000 0.253 74 V C 1.162 177.023 176.094 -0.388 0.000 1.072 74 V CA 1.440 63.435 62.300 -0.508 0.000 1.084 74 V CB -0.694 30.637 31.823 -0.820 0.000 0.676 74 V HN 0.661 nan 8.190 nan 0.000 0.469 75 F N 0.614 120.561 119.950 -0.005 0.000 2.669 75 F HA 0.217 4.743 4.527 -0.001 0.000 0.353 75 F C 1.538 177.352 175.800 0.023 0.000 1.192 75 F CA 0.014 58.022 58.000 0.014 0.000 1.317 75 F CB 0.085 39.098 39.000 0.021 0.000 1.652 75 F HN 0.132 nan 8.300 nan 0.000 0.608 76 V N -1.778 118.223 119.914 0.145 0.000 2.568 76 V HA -0.286 3.833 4.120 -0.001 0.000 0.253 76 V C 2.011 178.166 176.094 0.103 0.000 1.072 76 V CA 2.201 64.565 62.300 0.106 0.000 1.084 76 V CB -0.646 31.232 31.823 0.092 0.000 0.676 76 V HN 0.668 nan 8.190 nan 0.000 0.469 77 E N 0.749 121.021 120.200 0.120 0.000 2.160 77 E HA -0.292 4.058 4.350 -0.001 0.000 0.195 77 E C 1.766 178.384 176.600 0.030 0.000 0.991 77 E CA 1.751 58.195 56.400 0.072 0.000 0.810 77 E CB -0.224 29.512 29.700 0.059 0.000 0.742 77 E HN 0.703 nan 8.360 nan 0.000 0.466 78 D N -0.080 120.342 120.400 0.037 0.000 2.269 78 D HA -0.112 4.527 4.640 -0.001 0.000 0.208 78 D C 1.813 178.129 176.300 0.027 0.000 0.963 78 D CA 1.227 55.229 54.000 0.003 0.000 0.864 78 D CB 0.413 41.234 40.800 0.035 0.000 0.936 78 D HN 0.322 nan 8.370 nan 0.000 0.505 79 V N -2.795 117.146 119.914 0.045 0.000 3.621 79 V HA 0.615 4.734 4.120 -0.001 0.000 0.285 79 V C 0.465 176.581 176.094 0.036 0.000 1.346 79 V CA 0.128 62.452 62.300 0.040 0.000 1.104 79 V CB -0.120 31.729 31.823 0.043 0.000 0.913 79 V HN 0.054 nan 8.190 nan 0.000 0.432 80 A N -0.345 122.499 122.820 0.041 0.000 2.566 80 A HA 0.773 5.092 4.320 -0.001 0.000 0.297 80 A C -1.191 176.428 177.584 0.059 0.000 1.059 80 A CA -0.387 51.679 52.037 0.048 0.000 0.691 80 A CB 2.018 21.045 19.000 0.045 0.000 1.282 80 A HN 0.423 nan 8.150 nan 0.000 0.401 81 V N 1.963 121.931 119.914 0.090 0.000 2.448 81 V HA 0.580 4.700 4.120 -0.001 0.000 0.295 81 V C -0.435 175.742 176.094 0.138 0.000 1.025 81 V CA -0.580 61.782 62.300 0.104 0.000 0.859 81 V CB 1.502 33.407 31.823 0.136 0.000 0.988 81 V HN 0.712 nan 8.190 nan 0.000 0.431 82 V N 4.010 123.936 119.914 0.020 0.000 2.448 82 V HA 0.512 4.631 4.120 -0.001 0.000 0.295 82 V C -0.407 175.564 176.094 -0.205 0.000 1.025 82 V CA -0.410 61.886 62.300 -0.007 0.000 0.859 82 V CB 1.708 33.532 31.823 0.002 0.000 0.988 82 V HN 1.012 nan 8.190 nan 0.000 0.431 83 C N 5.171 124.319 119.300 -0.254 0.000 2.505 83 C HA 0.610 5.069 4.460 -0.001 0.000 0.342 83 C C 0.600 175.513 174.990 -0.128 0.000 1.121 83 C CA -0.225 58.523 59.018 -0.452 0.000 1.306 83 C CB -0.563 26.564 27.740 -1.023 0.000 1.897 83 C HN 1.125 nan 8.230 nan 0.000 0.446 84 E N 2.444 122.591 120.200 -0.088 0.000 3.221 84 E HA -0.351 3.998 4.350 -0.001 0.000 0.410 84 E C 0.273 176.892 176.600 0.032 0.000 1.531 84 E CA 2.082 58.493 56.400 0.018 0.000 1.285 84 E CB -0.671 29.081 29.700 0.087 0.000 1.542 84 E HN 0.870 nan 8.360 nan 0.000 0.482 85 E N 0.547 120.785 120.200 0.064 0.000 2.463 85 E HA 0.188 4.537 4.350 -0.001 0.000 0.193 85 E C -0.780 175.864 176.600 0.072 0.000 1.041 85 E CA 0.285 56.715 56.400 0.051 0.000 0.879 85 E CB 0.901 30.627 29.700 0.044 0.000 0.997 85 E HN 0.109 nan 8.360 nan 0.000 0.478 86 T N 0.928 115.563 114.554 0.135 0.000 2.792 86 T HA 0.643 4.993 4.350 -0.001 0.000 0.280 86 T C -0.581 174.253 174.700 0.223 0.000 0.990 86 T CA -0.747 61.457 62.100 0.173 0.000 0.960 86 T CB 1.574 70.586 68.868 0.240 0.000 0.939 86 T HN 0.062 nan 8.240 nan 0.000 0.439 87 A N 3.091 125.983 122.820 0.120 0.000 2.288 87 A HA 0.726 5.046 4.320 -0.001 0.000 0.320 87 A C -0.538 177.088 177.584 0.070 0.000 1.217 87 A CA -0.686 51.424 52.037 0.122 0.000 0.840 87 A CB 0.482 19.515 19.000 0.056 0.000 1.179 87 A HN 0.738 nan 8.150 nan 0.000 0.504 88 L N 4.791 126.083 121.223 0.116 0.000 2.261 88 L HA 0.403 4.742 4.340 -0.001 0.000 0.289 88 L C -0.611 176.269 176.870 0.017 0.000 1.059 88 L CA -0.296 54.533 54.840 -0.018 0.000 0.816 88 L CB 0.351 42.365 42.059 -0.075 0.000 1.191 88 L HN 0.538 nan 8.230 nan 0.000 0.431 89 I N 5.016 125.580 120.570 -0.010 0.000 2.363 89 I HA 0.142 4.312 4.170 -0.001 0.000 0.292 89 I C 1.044 177.157 176.117 -0.007 0.000 1.075 89 I CA -0.045 61.255 61.300 0.001 0.000 1.333 89 I CB 0.484 38.481 38.000 -0.005 0.000 1.415 89 I HN 0.708 nan 8.210 nan 0.000 0.502 90 T N 4.353 118.911 114.554 0.006 0.000 2.754 90 T HA 0.308 4.658 4.350 -0.001 0.000 0.286 90 T C 0.348 175.051 174.700 0.006 0.000 0.997 90 T CA -0.718 61.385 62.100 0.004 0.000 0.982 90 T CB 1.348 70.225 68.868 0.015 0.000 1.027 90 T HN 0.619 nan 8.240 nan 0.000 0.529 91 R N 1.503 122.007 120.500 0.007 0.000 2.335 91 R HA 0.369 4.708 4.340 -0.001 0.000 0.302 91 R C -2.778 173.536 176.300 0.024 0.000 1.147 91 R CA -2.222 53.885 56.100 0.012 0.000 1.111 91 R CB 0.484 30.787 30.300 0.005 0.000 1.122 91 R HN 0.457 nan 8.270 nan 0.000 0.557 92 P HA -0.013 nan 4.420 nan 0.000 0.266 92 P C 0.504 177.833 177.300 0.048 0.000 1.193 92 P CA 0.365 63.494 63.100 0.048 0.000 0.770 92 P CB 0.986 32.718 31.700 0.054 0.000 0.836 93 G N 2.092 110.929 108.800 0.062 0.000 2.484 93 G HA2 0.016 3.976 3.960 -0.001 0.000 0.218 93 G HA3 0.016 3.976 3.960 -0.001 0.000 0.218 93 G C 0.479 175.405 174.900 0.043 0.000 1.130 93 G CA 0.404 45.535 45.100 0.052 0.000 0.784 93 G HN 0.702 nan 8.290 nan 0.000 0.543 94 A N 0.960 123.810 122.820 0.050 0.000 2.343 94 A HA 0.609 4.929 4.320 -0.001 0.000 0.305 94 A C -0.934 176.672 177.584 0.037 0.000 1.308 94 A CA -1.183 50.879 52.037 0.042 0.000 0.949 94 A CB 1.019 20.049 19.000 0.050 0.000 1.148 94 A HN 0.052 nan 8.150 nan 0.000 0.545 95 P HA -0.226 nan 4.420 nan 0.000 0.216 95 P C 1.735 179.049 177.300 0.023 0.000 1.150 95 P CA 2.098 65.212 63.100 0.023 0.000 0.843 95 P CB 0.141 31.852 31.700 0.018 0.000 0.787 96 S N -0.889 114.827 115.700 0.026 0.000 2.447 96 S HA -0.076 4.393 4.470 -0.001 0.000 0.233 96 S C 1.792 176.411 174.600 0.030 0.000 1.006 96 S CA 0.599 58.814 58.200 0.024 0.000 0.957 96 S CB -0.794 62.422 63.200 0.027 0.000 0.773 96 S HN 0.146 nan 8.310 nan 0.000 0.507 97 R N 0.618 121.142 120.500 0.041 0.000 2.299 97 R HA 0.256 4.595 4.340 -0.001 0.000 0.197 97 R C 2.276 178.599 176.300 0.037 0.000 0.971 97 R CA 0.099 56.228 56.100 0.048 0.000 1.030 97 R CB -0.124 30.218 30.300 0.070 0.000 0.932 97 R HN 0.424 nan 8.270 nan 0.000 0.477 98 R N 1.114 121.631 120.500 0.028 0.000 2.096 98 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 98 R C 2.545 178.856 176.300 0.017 0.000 1.127 98 R CA 1.982 58.096 56.100 0.022 0.000 0.968 98 R CB -0.287 30.023 30.300 0.017 0.000 0.861 98 R HN 0.131 nan 8.270 nan 0.000 0.440 99 K N 1.477 121.886 120.400 0.014 0.000 2.442 99 K HA -0.157 4.163 4.320 -0.001 0.000 0.198 99 K C 1.506 178.113 176.600 0.010 0.000 1.044 99 K CA 1.639 57.931 56.287 0.009 0.000 0.948 99 K CB -0.549 31.953 32.500 0.004 0.000 0.762 99 K HN 0.463 nan 8.250 nan 0.000 0.472 100 E N -0.138 120.072 120.200 0.017 0.000 2.347 100 E HA -0.047 4.303 4.350 -0.001 0.000 0.196 100 E C 1.803 178.414 176.600 0.018 0.000 1.008 100 E CA 0.632 57.042 56.400 0.018 0.000 0.852 100 E CB -0.036 29.682 29.700 0.030 0.000 0.783 100 E HN 0.296 nan 8.360 nan 0.000 0.505 101 V N 1.857 121.782 119.914 0.017 0.000 2.427 101 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 101 V C 0.679 176.779 176.094 0.010 0.000 1.051 101 V CA 1.274 63.583 62.300 0.015 0.000 1.048 101 V CB -0.241 31.589 31.823 0.013 0.000 0.666 101 V HN 0.247 nan 8.190 nan 0.000 0.456 106 E N 1.143 121.344 120.200 0.001 0.000 2.077 106 E HA -0.021 4.329 4.350 -0.001 0.000 0.193 106 E C 1.717 178.317 176.600 -0.000 0.000 0.989 106 E CA 1.715 58.115 56.400 -0.000 0.000 0.800 106 E CB -0.697 29.003 29.700 0.001 0.000 0.746 106 E HN 0.507 nan 8.360 nan 0.000 0.452 107 A N 0.365 123.187 122.820 0.004 0.000 1.902 107 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 107 A C 2.500 180.082 177.584 -0.004 0.000 1.181 107 A CA 1.513 53.553 52.037 0.005 0.000 0.623 107 A CB -0.345 18.663 19.000 0.014 0.000 0.818 107 A HN 0.465 nan 8.150 nan 0.000 0.443 108 L N -0.855 120.367 121.223 -0.003 0.000 2.109 108 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 108 L C 2.529 179.388 176.870 -0.017 0.000 1.086 108 L CA 1.301 56.136 54.840 -0.010 0.000 0.760 108 L CB -0.683 41.377 42.059 0.002 0.000 0.910 108 L HN 0.481 nan 8.230 nan 0.000 0.437 109 E N 0.696 120.889 120.200 -0.012 0.000 2.070 109 E HA -0.265 4.084 4.350 -0.001 0.000 0.197 109 E C 2.099 178.688 176.600 -0.020 0.000 1.004 109 E CA 1.401 57.792 56.400 -0.014 0.000 0.805 109 E CB -0.099 29.595 29.700 -0.010 0.000 0.744 109 E HN 0.435 nan 8.360 nan 0.000 0.451 110 K N 0.498 120.887 120.400 -0.018 0.000 2.209 110 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 110 K C 1.860 178.436 176.600 -0.040 0.000 1.048 110 K CA 0.728 57.002 56.287 -0.021 0.000 0.940 110 K CB -0.040 32.453 32.500 -0.011 0.000 0.729 110 K HN 0.137 nan 8.250 nan 0.000 0.451 111 L N 0.980 122.168 121.223 -0.059 0.000 2.599 111 L HA -0.025 4.315 4.340 -0.001 0.000 0.230 111 L C -0.001 176.810 176.870 -0.098 0.000 1.141 111 L CA 0.299 55.070 54.840 -0.115 0.000 0.877 111 L CB -0.411 41.558 42.059 -0.150 0.000 1.009 111 L HN 0.259 nan 8.230 nan 0.000 0.447 112 Q N -0.500 119.266 119.800 -0.056 0.000 2.487 112 Q HA -0.191 4.149 4.340 -0.001 0.000 0.279 112 Q C -0.313 175.667 176.000 -0.032 0.000 1.228 112 Q CA 0.335 56.114 55.803 -0.039 0.000 0.873 112 Q CB -2.118 26.598 28.738 -0.038 0.000 1.260 112 Q HN 0.461 nan 8.270 nan 0.000 0.471 113 L N 1.023 122.229 121.223 -0.029 0.000 2.418 113 L HA 0.264 4.603 4.340 -0.001 0.000 0.265 113 L C 0.938 177.806 176.870 -0.002 0.000 1.143 113 L CA -0.651 54.183 54.840 -0.010 0.000 0.809 113 L CB 0.416 42.473 42.059 -0.004 0.000 1.124 113 L HN 0.122 nan 8.230 nan 0.000 0.456 114 N N 2.989 121.694 118.700 0.008 0.000 2.497 114 N HA 0.236 4.975 4.740 -0.001 0.000 0.271 114 N C -0.674 174.835 175.510 -0.001 0.000 1.142 114 N CA -0.183 52.868 53.050 0.002 0.000 0.965 114 N CB 1.444 39.935 38.487 0.007 0.000 1.077 114 N HN 0.278 nan 8.380 nan 0.000 0.462 115 I N 2.507 123.069 120.570 -0.014 0.000 2.354 115 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 115 I C 0.031 176.123 176.117 -0.043 0.000 0.989 115 I CA -0.762 60.526 61.300 -0.020 0.000 1.188 115 I CB 1.391 39.381 38.000 -0.016 0.000 1.342 115 I HN 0.069 nan 8.210 nan 0.000 0.457 116 V N 6.916 126.790 119.914 -0.067 0.000 2.448 116 V HA 0.394 4.513 4.120 -0.001 0.000 0.295 116 V C 0.270 176.318 176.094 -0.077 0.000 1.025 116 V CA -0.699 61.545 62.300 -0.092 0.000 0.859 116 V CB 2.071 33.799 31.823 -0.160 0.000 0.988 116 V HN 0.706 nan 8.190 nan 0.000 0.431 120 D N 3.027 123.417 120.400 -0.016 0.000 2.661 120 D HA -0.088 4.552 4.640 -0.001 0.000 0.244 120 D C 0.533 176.829 176.300 -0.006 0.000 1.196 120 D CA 0.890 54.883 54.000 -0.012 0.000 0.881 120 D CB 0.925 41.716 40.800 -0.015 0.000 1.141 120 D HN 0.045 nan 8.370 nan 0.000 0.530 121 E N 3.142 123.339 120.200 -0.004 0.000 2.472 121 E HA -0.087 4.262 4.350 -0.001 0.000 0.200 121 E C 0.982 177.584 176.600 0.002 0.000 1.046 121 E CA 0.377 56.777 56.400 -0.001 0.000 0.871 121 E CB -0.108 29.592 29.700 -0.000 0.000 0.806 121 E HN 0.492 nan 8.360 nan 0.000 0.533 122 N N -0.493 118.208 118.700 0.001 0.000 2.187 122 N HA 0.227 4.967 4.740 -0.001 0.000 0.212 122 N C -0.251 175.263 175.510 0.005 0.000 1.152 122 N CA 0.220 53.272 53.050 0.004 0.000 0.872 122 N CB 1.224 39.713 38.487 0.004 0.000 1.025 122 N HN 0.260 nan 8.380 nan 0.000 0.514 123 A N 0.700 123.521 122.820 0.003 0.000 2.304 123 A HA 0.614 4.933 4.320 -0.001 0.000 0.323 123 A C 0.270 177.859 177.584 0.008 0.000 1.195 123 A CA -0.349 51.690 52.037 0.004 0.000 0.826 123 A CB 0.707 19.704 19.000 -0.005 0.000 1.184 123 A HN 0.114 nan 8.150 nan 0.000 0.496 124 T N -0.110 114.453 114.554 0.016 0.000 2.906 124 T HA 0.752 5.101 4.350 -0.001 0.000 0.295 124 T C -0.843 173.875 174.700 0.029 0.000 1.061 124 T CA -0.680 61.434 62.100 0.023 0.000 1.000 124 T CB 1.330 70.216 68.868 0.030 0.000 1.103 124 T HN 1.293 nan 8.240 nan 0.000 0.486 125 L N 1.320 122.563 121.223 0.033 0.000 2.705 125 L HA 0.517 4.856 4.340 -0.001 0.000 0.260 125 L C -2.088 174.805 176.870 0.038 0.000 0.921 125 L CA -0.597 54.265 54.840 0.037 0.000 0.948 125 L CB 2.033 44.105 42.059 0.022 0.000 1.427 125 L HN 0.684 nan 8.230 nan 0.000 0.432 126 D N 2.823 123.251 120.400 0.046 0.000 2.193 126 D HA 0.400 5.039 4.640 -0.001 0.000 0.244 126 D C 1.021 177.272 176.300 -0.082 0.000 1.064 126 D CA 0.407 54.404 54.000 -0.006 0.000 0.845 126 D CB 2.242 43.066 40.800 0.039 0.000 1.148 126 D HN 0.710 nan 8.370 nan 0.000 0.464 127 G N 2.046 110.802 108.800 -0.073 0.000 2.485 127 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.221 127 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.221 127 G C 1.467 176.282 174.900 -0.141 0.000 1.115 127 G CA 0.857 45.922 45.100 -0.059 0.000 0.751 127 G HN 0.578 nan 8.290 nan 0.000 0.567 128 G N -0.003 108.571 108.800 -0.377 0.000 2.470 128 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.220 128 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.220 128 G C 1.248 175.939 174.900 -0.348 0.000 1.121 128 G CA 0.859 45.622 45.100 -0.562 0.000 0.766 128 G HN 0.356 nan 8.290 nan 0.000 0.553 129 D N -0.113 120.160 120.400 -0.211 0.000 2.328 129 D HA 0.117 4.756 4.640 -0.001 0.000 0.226 129 D C 0.137 176.458 176.300 0.034 0.000 1.066 129 D CA 0.198 54.197 54.000 -0.001 0.000 0.861 129 D CB 0.812 41.669 40.800 0.095 0.000 0.912 129 D HN 0.062 nan 8.370 nan 0.000 0.521 130 V N 2.000 121.931 119.914 0.028 0.000 2.378 130 V HA 0.280 4.399 4.120 -0.001 0.000 0.288 130 V C -0.331 175.855 176.094 0.152 0.000 1.016 130 V CA -0.887 61.487 62.300 0.124 0.000 0.840 130 V CB 2.167 34.071 31.823 0.135 0.000 0.994 130 V HN -0.094 nan 8.190 nan 0.000 0.431 131 L N 6.283 127.628 121.223 0.204 0.000 2.298 131 L HA 0.637 4.976 4.340 -0.001 0.000 0.284 131 L C -1.064 175.918 176.870 0.187 0.000 1.013 131 L CA -0.215 54.725 54.840 0.168 0.000 0.824 131 L CB 1.149 43.280 42.059 0.121 0.000 1.221 131 L HN 0.553 nan 8.230 nan 0.000 0.418 132 F N 3.593 123.500 119.950 -0.071 0.000 2.404 132 F HA 0.413 4.939 4.527 -0.001 0.000 0.354 132 F C 1.166 176.816 175.800 -0.249 0.000 1.122 132 F CA -0.242 57.517 58.000 -0.402 0.000 1.080 132 F CB 1.536 40.206 39.000 -0.550 0.000 1.131 132 F HN 0.678 nan 8.300 nan 0.000 0.471 133 T N 1.306 115.278 114.554 -0.969 0.000 3.081 133 T HA 0.340 4.690 4.350 -0.001 0.000 0.250 133 T C 1.405 175.335 174.700 -1.283 0.000 1.100 133 T CA 0.596 62.170 62.100 -0.877 0.000 1.038 133 T CB -0.154 68.332 68.868 -0.636 0.000 0.962 133 T HN 1.373 nan 8.240 nan 0.000 0.516 134 G N 1.608 109.283 108.800 -1.876 0.000 2.254 134 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.225 134 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.225 134 G C 1.151 175.639 174.900 -0.687 0.000 1.003 134 G CA 0.189 44.617 45.100 -1.119 0.000 0.622 134 G HN 0.532 nan 8.290 nan 0.000 0.507 135 R N 0.680 120.766 120.500 -0.689 0.000 2.342 135 R HA 0.367 4.706 4.340 -0.001 0.000 0.204 135 R C 0.741 176.952 176.300 -0.148 0.000 0.882 135 R CA 1.018 56.929 56.100 -0.314 0.000 1.041 135 R CB 0.590 30.532 30.300 -0.596 0.000 1.188 135 R HN 0.680 nan 8.270 nan 0.000 0.598 136 E N -0.490 119.458 120.200 -0.420 0.000 2.429 136 E HA 0.221 4.570 4.350 -0.001 0.000 0.280 136 E C -1.418 174.892 176.600 -0.484 0.000 1.068 136 E CA -0.822 55.419 56.400 -0.266 0.000 0.837 136 E CB 0.893 30.437 29.700 -0.259 0.000 1.357 136 E HN -0.196 nan 8.360 nan 0.000 0.455 137 F N 0.660 120.517 119.950 -0.154 0.000 2.443 137 F HA 0.510 5.037 4.527 -0.001 0.000 0.335 137 F C -0.501 175.073 175.800 -0.377 0.000 1.104 137 F CA -0.641 57.286 58.000 -0.121 0.000 1.013 137 F CB 1.154 40.179 39.000 0.042 0.000 1.136 137 F HN 0.299 nan 8.300 nan 0.000 0.470 138 F N 2.335 122.409 119.950 0.206 0.000 2.436 138 F HA 0.646 5.172 4.527 -0.001 0.000 0.340 138 F C -0.461 175.427 175.800 0.148 0.000 1.113 138 F CA -1.081 57.001 58.000 0.136 0.000 1.022 138 F CB 1.659 40.681 39.000 0.038 0.000 1.128 138 F HN -0.017 nan 8.300 nan 0.000 0.466 139 V N 2.591 122.696 119.914 0.318 0.000 2.444 139 V HA 0.522 4.642 4.120 -0.001 0.000 0.294 139 V C 0.248 176.444 176.094 0.169 0.000 1.022 139 V CA -0.972 61.450 62.300 0.203 0.000 0.850 139 V CB 1.504 33.416 31.823 0.149 0.000 0.992 139 V HN 0.906 nan 8.190 nan 0.000 0.426 140 G N 4.739 113.618 108.800 0.133 0.000 2.380 140 G HA2 0.511 4.470 3.960 -0.001 0.000 0.262 140 G HA3 0.511 4.470 3.960 -0.001 0.000 0.262 140 G C -0.453 174.512 174.900 0.109 0.000 1.243 140 G CA -0.425 44.746 45.100 0.118 0.000 0.865 140 G HN 0.643 nan 8.290 nan 0.000 0.513 141 L N 3.094 124.377 121.223 0.101 0.000 2.255 141 L HA 0.385 4.724 4.340 -0.001 0.000 0.289 141 L C 0.785 177.702 176.870 0.077 0.000 1.046 141 L CA -0.423 54.467 54.840 0.082 0.000 0.816 141 L CB 0.714 42.817 42.059 0.072 0.000 1.197 141 L HN 0.720 nan 8.230 nan 0.000 0.427 142 S N 1.193 116.937 115.700 0.073 0.000 3.081 142 S HA 0.349 4.819 4.470 -0.001 0.000 0.316 142 S C 0.740 175.363 174.600 0.039 0.000 1.089 142 S CA -0.717 57.518 58.200 0.059 0.000 0.897 142 S CB 1.748 64.988 63.200 0.067 0.000 1.358 142 S HN 0.182 nan 8.310 nan 0.000 0.678 143 K N 0.346 120.757 120.400 0.018 0.000 2.365 143 K HA 0.295 4.614 4.320 -0.001 0.000 0.197 143 K C 1.802 178.414 176.600 0.020 0.000 1.042 143 K CA 0.457 56.750 56.287 0.011 0.000 0.987 143 K CB -0.508 31.987 32.500 -0.008 0.000 0.779 143 K HN 0.456 nan 8.250 nan 0.000 0.484 144 R N -0.286 120.236 120.500 0.037 0.000 2.225 144 R HA 0.173 4.512 4.340 -0.001 0.000 0.194 144 R C 0.354 176.703 176.300 0.081 0.000 0.957 144 R CA 0.560 56.702 56.100 0.069 0.000 1.042 144 R CB 0.550 30.925 30.300 0.126 0.000 1.004 144 R HN 0.148 nan 8.270 nan 0.000 0.509 145 T N 2.962 117.566 114.554 0.083 0.000 2.815 145 T HA 0.247 4.596 4.350 -0.001 0.000 0.289 145 T C -0.368 174.367 174.700 0.058 0.000 1.000 145 T CA -0.893 61.251 62.100 0.074 0.000 0.958 145 T CB 1.418 70.340 68.868 0.090 0.000 0.944 145 T HN 0.187 nan 8.240 nan 0.000 0.442 146 N N 1.957 120.684 118.700 0.045 0.000 2.485 146 N HA 0.258 4.997 4.740 -0.001 0.000 0.280 146 N C 1.170 176.703 175.510 0.037 0.000 1.205 146 N CA -0.870 52.204 53.050 0.039 0.000 0.959 146 N CB 0.672 39.177 38.487 0.030 0.000 1.206 146 N HN 0.308 nan 8.380 nan 0.000 0.545 147 Q N 0.448 120.269 119.800 0.036 0.000 2.047 147 Q HA -0.271 4.069 4.340 -0.001 0.000 0.211 147 Q C 1.859 177.874 176.000 0.025 0.000 1.005 147 Q CA 2.340 58.164 55.803 0.035 0.000 0.866 147 Q CB -0.298 28.459 28.738 0.032 0.000 0.938 147 Q HN 0.689 nan 8.270 nan 0.000 0.414 148 R N -0.522 119.989 120.500 0.018 0.000 2.091 148 R HA -0.068 4.271 4.340 -0.001 0.000 0.238 148 R C 2.202 178.504 176.300 0.002 0.000 1.136 148 R CA 2.072 58.177 56.100 0.009 0.000 0.959 148 R CB -1.237 29.067 30.300 0.006 0.000 0.856 148 R HN 0.462 nan 8.270 nan 0.000 0.437 149 G N -0.617 108.187 108.800 0.008 0.000 2.418 149 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 149 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 149 G C 1.546 176.446 174.900 -0.001 0.000 1.158 149 G CA 0.835 45.936 45.100 0.002 0.000 0.771 149 G HN 0.496 nan 8.290 nan 0.000 0.545 150 A N 0.784 123.614 122.820 0.016 0.000 1.972 150 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 150 A C 2.160 179.747 177.584 0.006 0.000 1.169 150 A CA 1.886 53.936 52.037 0.022 0.000 0.635 150 A CB -0.307 18.724 19.000 0.052 0.000 0.810 150 A HN 0.479 nan 8.150 nan 0.000 0.446 151 E N -0.451 119.751 120.200 0.003 0.000 2.107 151 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 151 E C 1.748 178.327 176.600 -0.035 0.000 0.982 151 E CA 0.935 57.331 56.400 -0.005 0.000 0.809 151 E CB -0.220 29.481 29.700 0.001 0.000 0.756 151 E HN 0.692 nan 8.360 nan 0.000 0.459 152 I N 1.058 121.600 120.570 -0.047 0.000 2.394 152 I HA -0.237 3.932 4.170 -0.001 0.000 0.251 152 I C 2.412 178.446 176.117 -0.139 0.000 1.136 152 I CA 0.610 61.861 61.300 -0.082 0.000 1.425 152 I CB -0.041 37.916 38.000 -0.072 0.000 1.079 152 I HN 0.130 nan 8.210 nan 0.000 0.425 153 L N 0.714 121.864 121.223 -0.122 0.000 2.017 153 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 153 L C 2.740 179.507 176.870 -0.171 0.000 1.073 153 L CA 1.810 56.546 54.840 -0.173 0.000 0.745 153 L CB -0.364 41.633 42.059 -0.103 0.000 0.894 153 L HN 0.213 nan 8.230 nan 0.000 0.432 154 A N -0.405 122.368 122.820 -0.078 0.000 1.892 154 A HA -0.355 3.965 4.320 -0.001 0.000 0.218 154 A C 1.972 179.535 177.584 -0.035 0.000 1.188 154 A CA 2.301 54.328 52.037 -0.016 0.000 0.631 154 A CB -1.062 17.951 19.000 0.022 0.000 0.822 154 A HN 0.664 nan 8.150 nan 0.000 0.447 155 D N -1.812 118.543 120.400 -0.075 0.000 2.264 155 D HA -0.072 4.568 4.640 -0.001 0.000 0.208 155 D C 1.738 177.951 176.300 -0.145 0.000 0.966 155 D CA 1.657 55.608 54.000 -0.081 0.000 0.864 155 D CB 0.054 40.812 40.800 -0.071 0.000 0.933 155 D HN 0.379 nan 8.370 nan 0.000 0.499 156 T N -1.091 113.293 114.554 -0.283 0.000 2.894 156 T HA 0.076 4.426 4.350 -0.001 0.000 0.258 156 T C 0.365 174.731 174.700 -0.557 0.000 1.043 156 T CA 0.454 62.248 62.100 -0.510 0.000 1.141 156 T CB -0.062 68.305 68.868 -0.835 0.000 0.873 156 T HN 0.096 nan 8.240 nan 0.000 0.449 157 F N 1.905 121.818 119.950 -0.062 0.000 2.461 157 F HA 0.406 4.932 4.527 -0.001 0.000 0.321 157 F C 1.268 177.135 175.800 0.112 0.000 1.203 157 F CA -0.828 57.196 58.000 0.038 0.000 1.238 157 F CB 0.398 39.376 39.000 -0.036 0.000 1.528 157 F HN -0.120 nan 8.300 nan 0.000 0.554 158 K N 0.025 120.527 120.400 0.170 0.000 2.209 158 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 158 K C 0.908 177.567 176.600 0.098 0.000 1.048 158 K CA 1.124 57.475 56.287 0.106 0.000 0.940 158 K CB 0.036 32.562 32.500 0.044 0.000 0.729 158 K HN 0.406 nan 8.250 nan 0.000 0.451 159 D N -0.567 119.885 120.400 0.086 0.000 2.348 159 D HA -0.059 4.580 4.640 -0.001 0.000 0.216 159 D C -0.156 175.970 176.300 -0.289 0.000 0.970 159 D CA 1.020 54.939 54.000 -0.135 0.000 0.889 159 D CB 0.107 40.747 40.800 -0.266 0.000 0.912 159 D HN 0.155 nan 8.370 nan 0.000 0.524 160 Y N -0.170 120.282 120.300 0.254 0.000 2.446 160 Y HA 0.521 5.070 4.550 -0.001 0.000 0.345 160 Y C 0.297 176.357 175.900 0.266 0.000 0.984 160 Y CA -1.479 56.794 58.100 0.288 0.000 1.058 160 Y CB 1.504 40.234 38.460 0.450 0.000 1.220 160 Y HN -0.247 nan 8.280 nan 0.000 0.455 161 A N 2.214 125.243 122.820 0.348 0.000 2.511 161 A HA 0.515 4.834 4.320 -0.001 0.000 0.242 161 A C -0.707 177.035 177.584 0.263 0.000 1.069 161 A CA -0.202 51.979 52.037 0.240 0.000 0.763 161 A CB -0.071 19.033 19.000 0.174 0.000 1.001 161 A HN 0.518 nan 8.150 nan 0.000 0.498 162 V N 2.255 122.289 119.914 0.200 0.000 2.540 162 V HA 0.621 4.740 4.120 -0.001 0.000 0.302 162 V C 0.099 176.266 176.094 0.123 0.000 1.035 162 V CA -0.370 62.037 62.300 0.179 0.000 0.873 162 V CB 1.860 33.778 31.823 0.158 0.000 0.992 162 V HN 0.917 nan 8.190 nan 0.000 0.428 163 S N 1.838 117.612 115.700 0.124 0.000 2.541 163 S HA 0.698 5.167 4.470 -0.001 0.000 0.280 163 S C -0.116 174.648 174.600 0.274 0.000 1.112 163 S CA -0.692 57.633 58.200 0.209 0.000 0.925 163 S CB 2.199 65.590 63.200 0.318 0.000 1.067 163 S HN 0.976 nan 8.310 nan 0.000 0.479 164 T N -0.485 114.198 114.554 0.215 0.000 2.907 164 T HA 0.777 5.126 4.350 -0.001 0.000 0.284 164 T C -0.487 174.322 174.700 0.181 0.000 1.004 164 T CA -0.631 61.582 62.100 0.188 0.000 1.063 164 T CB 0.803 69.747 68.868 0.127 0.000 0.992 164 T HN 0.315 nan 8.240 nan 0.000 0.483 165 V N 2.948 122.954 119.914 0.154 0.000 2.638 165 V HA 0.467 4.587 4.120 -0.001 0.000 0.306 165 V C -2.644 173.511 176.094 0.102 0.000 1.052 165 V CA -2.364 60.000 62.300 0.108 0.000 0.885 165 V CB 1.661 33.535 31.823 0.085 0.000 0.999 165 V HN 0.791 nan 8.190 nan 0.000 0.424 166 P HA 0.309 nan 4.420 nan 0.000 0.271 166 P C -0.486 176.874 177.300 0.099 0.000 1.220 166 P CA 0.179 63.325 63.100 0.076 0.000 0.768 166 P CB 0.962 32.693 31.700 0.051 0.000 0.848 171 L N -0.294 120.879 121.223 -0.083 0.000 2.168 171 L HA 0.530 4.869 4.340 -0.001 0.000 0.203 171 L C 0.794 177.438 176.870 -0.378 0.000 1.078 171 L CA 1.353 56.017 54.840 -0.293 0.000 0.780 171 L CB -0.441 41.339 42.059 -0.466 0.000 0.939 171 L HN 0.600 nan 8.230 nan 0.000 0.451 172 H N -3.277 115.784 119.070 -0.015 0.000 2.985 172 H HA 0.248 4.804 4.556 -0.001 0.000 0.360 172 H C 0.287 175.516 175.328 -0.165 0.000 1.221 172 H CA -0.610 55.404 56.048 -0.057 0.000 1.121 172 H CB 1.382 31.095 29.762 -0.082 0.000 1.854 172 H HN -0.102 nan 8.280 nan 0.000 0.551 173 L N 1.269 122.460 121.223 -0.053 0.000 2.021 173 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 173 L C 1.317 177.723 176.870 -0.774 0.000 1.074 173 L CA 1.994 56.600 54.840 -0.391 0.000 0.760 173 L CB -0.383 41.589 42.059 -0.145 0.000 0.889 173 L HN 0.541 nan 8.230 nan 0.000 0.433 174 K N -0.982 119.207 120.400 -0.352 0.000 2.505 174 K HA 0.084 4.403 4.320 -0.001 0.000 0.192 174 K C 1.740 178.209 176.600 -0.218 0.000 1.025 174 K CA 0.522 56.637 56.287 -0.287 0.000 1.086 174 K CB 0.015 32.440 32.500 -0.123 0.000 0.840 174 K HN 0.304 nan 8.250 nan 0.000 0.514 175 S N 0.814 116.383 115.700 -0.218 0.000 2.469 175 S HA -0.103 4.366 4.470 -0.001 0.000 0.238 175 S C 0.918 175.532 174.600 0.024 0.000 0.998 175 S CA 0.920 59.092 58.200 -0.047 0.000 0.957 175 S CB -0.113 63.124 63.200 0.061 0.000 0.764 175 S HN 0.514 nan 8.310 nan 0.000 0.514 176 F N -0.761 119.194 119.950 0.008 0.000 2.936 176 F HA 0.542 5.068 4.527 -0.001 0.000 0.334 176 F C 0.025 175.817 175.800 -0.014 0.000 1.170 176 F CA -1.731 56.261 58.000 -0.015 0.000 1.104 176 F CB -0.551 38.432 39.000 -0.027 0.000 1.216 176 F HN 0.228 nan 8.300 nan 0.000 0.518 177 C N -0.084 119.146 119.300 -0.117 0.000 3.321 177 C HA 0.944 5.403 4.460 -0.001 0.000 0.329 177 C C -0.445 174.516 174.990 -0.049 0.000 1.394 177 C CA -0.327 58.671 59.018 -0.033 0.000 1.291 177 C CB 1.379 29.096 27.740 -0.039 0.000 1.606 177 C HN 0.910 nan 8.230 nan 0.000 0.463 181 G N -0.416 108.200 108.800 -0.308 0.000 2.342 181 G HA2 0.535 4.494 3.960 -0.001 0.000 0.297 181 G HA3 0.535 4.494 3.960 -0.001 0.000 0.297 181 G C -3.558 171.066 174.900 -0.460 0.000 1.313 181 G CA -0.282 44.339 45.100 -0.798 0.000 0.830 181 G HN 0.086 nan 8.290 nan 0.000 0.506 182 P HA 0.118 nan 4.420 nan 0.000 0.271 182 P C 0.442 177.603 177.300 -0.232 0.000 1.220 182 P CA 0.422 63.393 63.100 -0.215 0.000 0.768 182 P CB 0.800 32.501 31.700 0.001 0.000 0.848 183 N N -0.101 118.435 118.700 -0.274 0.000 2.753 183 N HA -0.220 4.519 4.740 -0.001 0.000 0.251 183 N C -0.977 174.523 175.510 -0.017 0.000 1.097 183 N CA 0.237 53.236 53.050 -0.085 0.000 0.786 183 N CB -0.593 37.831 38.487 -0.104 0.000 1.137 183 N HN 0.304 nan 8.380 nan 0.000 0.566 184 L N 1.935 123.092 121.223 -0.109 0.000 2.342 184 L HA 0.566 4.906 4.340 -0.001 0.000 0.276 184 L C -0.550 176.265 176.870 -0.091 0.000 0.997 184 L CA -0.495 54.294 54.840 -0.085 0.000 0.838 184 L CB 1.334 43.327 42.059 -0.111 0.000 1.224 184 L HN 0.046 nan 8.230 nan 0.000 0.416 185 I N 5.314 125.838 120.570 -0.075 0.000 2.307 185 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 185 I C 0.534 176.622 176.117 -0.048 0.000 1.021 185 I CA -0.541 60.705 61.300 -0.091 0.000 1.224 185 I CB 1.509 39.424 38.000 -0.142 0.000 1.376 185 I HN 0.771 nan 8.210 nan 0.000 0.470 186 A N 7.373 130.188 122.820 -0.008 0.000 2.450 186 A HA 0.572 4.892 4.320 -0.001 0.000 0.255 186 A C -0.605 176.989 177.584 0.016 0.000 1.096 186 A CA 0.061 52.106 52.037 0.012 0.000 0.778 186 A CB 0.330 19.404 19.000 0.124 0.000 1.031 186 A HN 0.639 nan 8.150 nan 0.000 0.494 187 I N 1.551 122.120 120.570 -0.002 0.000 2.656 187 I HA 0.614 4.784 4.170 -0.001 0.000 0.292 187 I C 0.544 176.672 176.117 0.018 0.000 1.144 187 I CA 0.084 61.405 61.300 0.036 0.000 1.038 187 I CB 1.993 40.002 38.000 0.016 0.000 1.244 187 I HN 0.756 nan 8.210 nan 0.000 0.420 188 G N 3.350 112.189 108.800 0.064 0.000 2.651 188 G HA2 0.358 4.317 3.960 -0.001 0.000 0.260 188 G HA3 0.358 4.317 3.960 -0.001 0.000 0.260 188 G C 0.147 175.020 174.900 -0.046 0.000 1.216 188 G CA -0.142 44.963 45.100 0.007 0.000 0.913 188 G HN 0.631 nan 8.290 nan 0.000 0.535 189 S N -0.774 114.890 115.700 -0.061 0.000 2.524 189 S HA 0.127 4.596 4.470 -0.001 0.000 0.215 189 S C 1.530 176.079 174.600 -0.086 0.000 0.986 189 S CA 0.166 58.325 58.200 -0.070 0.000 0.911 189 S CB -0.027 63.139 63.200 -0.057 0.000 0.805 189 S HN 0.900 nan 8.310 nan 0.000 0.501 190 S N 1.492 117.127 115.700 -0.108 0.000 2.589 190 S HA 0.161 4.631 4.470 -0.001 0.000 0.265 190 S C 1.044 175.553 174.600 -0.151 0.000 1.342 190 S CA -0.404 57.723 58.200 -0.122 0.000 1.005 190 S CB 0.753 63.872 63.200 -0.135 0.000 0.909 190 S HN 0.458 nan 8.310 nan 0.000 0.555 191 E N 1.540 121.663 120.200 -0.127 0.000 2.065 191 E HA -0.215 4.135 4.350 -0.001 0.000 0.201 191 E C 1.917 178.410 176.600 -0.179 0.000 1.016 191 E CA 1.857 58.182 56.400 -0.124 0.000 0.818 191 E CB -0.518 29.127 29.700 -0.093 0.000 0.749 191 E HN 0.706 nan 8.360 nan 0.000 0.453 192 S N 0.179 115.739 115.700 -0.233 0.000 2.351 192 S HA -0.232 4.237 4.470 -0.001 0.000 0.220 192 S C 2.057 176.301 174.600 -0.593 0.000 1.035 192 S CA 1.302 59.289 58.200 -0.355 0.000 1.031 192 S CB -0.569 62.400 63.200 -0.386 0.000 0.928 192 S HN 0.556 nan 8.310 nan 0.000 0.433 193 A N 1.318 123.684 122.820 -0.757 0.000 1.917 193 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 193 A C 2.148 179.526 177.584 -0.342 0.000 1.182 193 A CA 1.466 52.996 52.037 -0.845 0.000 0.633 193 A CB -0.592 18.151 19.000 -0.429 0.000 0.819 193 A HN 0.445 nan 8.150 nan 0.000 0.448 194 Q N -0.919 118.740 119.800 -0.235 0.000 2.172 194 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 194 Q C 2.496 178.424 176.000 -0.120 0.000 0.964 194 Q CA 2.000 57.721 55.803 -0.136 0.000 0.855 194 Q CB -0.511 28.163 28.738 -0.106 0.000 0.918 194 Q HN 0.793 nan 8.270 nan 0.000 0.444 195 K N 0.984 121.299 120.400 -0.142 0.000 2.057 195 K HA 0.054 4.373 4.320 -0.001 0.000 0.206 195 K C 2.123 178.673 176.600 -0.084 0.000 1.050 195 K CA 1.419 57.645 56.287 -0.101 0.000 0.935 195 K CB -0.945 31.498 32.500 -0.096 0.000 0.715 195 K HN 0.297 nan 8.250 nan 0.000 0.439 196 A N 0.723 123.482 122.820 -0.101 0.000 1.877 196 A HA 0.055 4.374 4.320 -0.001 0.000 0.216 196 A C 2.427 179.985 177.584 -0.044 0.000 1.186 196 A CA 1.675 53.704 52.037 -0.013 0.000 0.620 196 A CB -0.495 18.595 19.000 0.150 0.000 0.822 196 A HN 0.581 nan 8.150 nan 0.000 0.443 197 L N -0.054 121.141 121.223 -0.046 0.000 2.012 197 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 197 L C 2.349 179.160 176.870 -0.099 0.000 1.073 197 L CA 2.665 57.453 54.840 -0.086 0.000 0.748 197 L CB -0.427 41.598 42.059 -0.055 0.000 0.891 197 L HN 0.437 nan 8.230 nan 0.000 0.431 198 K N -0.232 120.126 120.400 -0.070 0.000 2.032 198 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 198 K C 1.161 177.732 176.600 -0.048 0.000 1.048 198 K CA 1.217 57.473 56.287 -0.051 0.000 0.927 198 K CB -0.283 32.192 32.500 -0.042 0.000 0.712 198 K HN 0.330 nan 8.250 nan 0.000 0.441 205 D N 1.790 122.192 120.400 0.003 0.000 2.117 205 D HA -0.006 4.634 4.640 -0.001 0.000 0.198 205 D C 0.238 176.451 176.300 -0.145 0.000 0.982 205 D CA 1.346 55.277 54.000 -0.115 0.000 0.828 205 D CB -0.438 40.233 40.800 -0.215 0.000 0.967 205 D HN 0.743 nan 8.370 nan 0.000 0.464 206 H N 0.660 119.684 119.070 -0.077 0.000 3.157 206 H HA 0.026 4.582 4.556 -0.001 0.000 0.299 206 H C 0.763 175.870 175.328 -0.368 0.000 0.961 206 H CA 0.235 56.116 56.048 -0.278 0.000 1.428 206 H CB 0.260 29.746 29.762 -0.461 0.000 1.459 206 H HN -0.122 nan 8.280 nan 0.000 0.566 207 R N 4.269 124.637 120.500 -0.220 0.000 2.210 207 R HA 0.123 4.463 4.340 -0.001 0.000 0.338 207 R C -0.985 175.151 176.300 -0.273 0.000 1.062 207 R CA -0.448 55.554 56.100 -0.163 0.000 0.902 207 R CB 0.120 30.368 30.300 -0.085 0.000 1.050 207 R HN 0.596 nan 8.270 nan 0.000 0.461 208 Y N 2.037 122.339 120.300 0.003 0.000 2.301 208 Y HA 0.131 4.681 4.550 -0.000 0.000 0.325 208 Y C 0.733 176.603 175.900 -0.051 0.000 1.203 208 Y CA -0.309 57.766 58.100 -0.041 0.000 1.255 208 Y CB 0.918 39.351 38.460 -0.045 0.000 1.232 208 Y HN 0.462 nan 8.280 nan 0.000 0.501 209 D N 1.311 121.763 120.400 0.087 0.000 2.329 209 D HA 0.412 5.052 4.640 -0.001 0.000 0.246 209 D C -0.173 176.136 176.300 0.014 0.000 1.111 209 D CA -0.251 53.762 54.000 0.022 0.000 0.941 209 D CB 1.123 41.912 40.800 -0.018 0.000 1.169 209 D HN 0.597 nan 8.370 nan 0.000 0.441 210 K N 0.568 120.957 120.400 -0.019 0.000 2.259 210 K HA 0.552 4.872 4.320 -0.001 0.000 0.252 210 K C -1.113 175.445 176.600 -0.070 0.000 0.936 210 K CA -0.822 55.441 56.287 -0.040 0.000 0.810 210 K CB 1.440 33.918 32.500 -0.037 0.000 1.143 210 K HN 0.316 nan 8.250 nan 0.000 0.427 211 L N 2.035 123.205 121.223 -0.089 0.000 2.353 211 L HA 0.440 4.780 4.340 -0.001 0.000 0.270 211 L C -0.454 176.325 176.870 -0.151 0.000 1.003 211 L CA 0.027 54.782 54.840 -0.142 0.000 0.862 211 L CB 1.543 43.493 42.059 -0.181 0.000 1.221 211 L HN 0.756 nan 8.230 nan 0.000 0.430 212 T N 4.545 119.015 114.554 -0.139 0.000 2.771 212 T HA 0.574 4.923 4.350 -0.001 0.000 0.291 212 T C -0.167 174.440 174.700 -0.154 0.000 0.954 212 T CA -0.342 61.688 62.100 -0.117 0.000 1.045 212 T CB 0.958 69.774 68.868 -0.086 0.000 0.917 212 T HN 0.449 nan 8.240 nan 0.000 0.484 213 V N 2.309 122.139 119.914 -0.140 0.000 2.715 213 V HA 0.576 4.696 4.120 -0.001 0.000 0.310 213 V C -2.135 173.908 176.094 -0.085 0.000 1.054 213 V CA -2.533 59.679 62.300 -0.146 0.000 0.928 213 V CB 1.856 33.581 31.823 -0.163 0.000 1.007 213 V HN 0.435 nan 8.190 nan 0.000 0.437 214 P HA 0.056 nan 4.420 nan 0.000 0.229 214 P C -0.153 177.123 177.300 -0.040 0.000 1.160 214 P CA 0.846 63.922 63.100 -0.040 0.000 0.777 214 P CB 0.175 31.865 31.700 -0.016 0.000 0.814 215 D N 0.500 120.859 120.400 -0.069 0.000 2.392 215 D HA 0.075 4.715 4.640 -0.001 0.000 0.228 215 D C 0.347 176.552 176.300 -0.159 0.000 1.074 215 D CA -0.362 53.549 54.000 -0.149 0.000 0.838 215 D CB 1.553 42.154 40.800 -0.331 0.000 1.067 215 D HN -0.176 nan 8.370 nan 0.000 0.511 216 D N 1.563 121.907 120.400 -0.094 0.000 2.116 216 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 216 D C 1.972 178.255 176.300 -0.028 0.000 0.998 216 D CA 0.917 54.911 54.000 -0.011 0.000 0.836 216 D CB 0.153 40.977 40.800 0.039 0.000 0.951 216 D HN 0.454 nan 8.370 nan 0.000 0.449 217 I N 0.492 120.983 120.570 -0.132 0.000 2.286 217 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 217 I C 2.107 178.125 176.117 -0.165 0.000 1.115 217 I CA 0.978 62.198 61.300 -0.133 0.000 1.392 217 I CB -0.079 37.837 38.000 -0.141 0.000 1.065 217 I HN -0.041 nan 8.210 nan 0.000 0.418 218 A N 0.265 122.883 122.820 -0.337 0.000 2.209 218 A HA 0.090 4.410 4.320 -0.001 0.000 0.212 218 A C 2.266 179.924 177.584 0.123 0.000 1.158 218 A CA 1.153 53.121 52.037 -0.116 0.000 0.742 218 A CB -0.544 18.365 19.000 -0.152 0.000 0.790 218 A HN 0.416 nan 8.150 nan 0.000 0.472 219 A N -0.157 122.709 122.820 0.076 0.000 2.206 219 A HA 0.021 4.341 4.320 -0.001 0.000 0.211 219 A C 1.058 178.726 177.584 0.140 0.000 1.158 219 A CA 0.108 52.231 52.037 0.144 0.000 0.761 219 A CB -0.351 18.703 19.000 0.090 0.000 0.801 219 A HN 0.479 nan 8.150 nan 0.000 0.473 220 N N 1.029 119.785 118.700 0.094 0.000 2.406 220 N HA 0.301 5.040 4.740 -0.001 0.000 0.251 220 N C -0.561 175.003 175.510 0.089 0.000 1.069 220 N CA 0.344 53.439 53.050 0.075 0.000 0.947 220 N CB 0.651 39.165 38.487 0.045 0.000 1.111 220 N HN 0.519 nan 8.380 nan 0.000 0.497 221 C N 2.665 122.024 119.300 0.099 0.000 3.154 221 C HA 0.679 5.138 4.460 -0.001 0.000 0.312 221 C C -0.224 174.832 174.990 0.111 0.000 1.349 221 C CA -1.105 57.958 59.018 0.074 0.000 1.518 221 C CB 0.419 28.171 27.740 0.019 0.000 1.934 221 C HN 0.565 nan 8.230 nan 0.000 0.462 222 I N 1.892 122.521 120.570 0.099 0.000 2.362 222 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 222 I C -0.969 175.231 176.117 0.138 0.000 0.994 222 I CA -0.272 61.089 61.300 0.102 0.000 1.158 222 I CB 1.127 39.153 38.000 0.043 0.000 1.315 222 I HN 0.768 nan 8.210 nan 0.000 0.451 223 Y N 7.892 128.236 120.300 0.073 0.000 2.323 223 Y HA 0.727 5.277 4.550 -0.001 0.000 0.331 223 Y C -1.308 174.592 175.900 0.000 0.000 1.092 223 Y CA -0.482 57.676 58.100 0.096 0.000 1.150 223 Y CB 0.980 39.553 38.460 0.187 0.000 1.200 223 Y HN 0.399 nan 8.280 nan 0.000 0.472 224 L N 4.978 125.608 121.223 -0.988 0.000 2.393 224 L HA 0.405 4.744 4.340 -0.001 0.000 0.260 224 L C -1.205 175.057 176.870 -1.013 0.000 1.002 224 L CA -1.050 53.293 54.840 -0.829 0.000 0.818 224 L CB 2.161 43.983 42.059 -0.395 0.000 1.369 224 L HN 0.617 nan 8.230 nan 0.000 0.412 225 N N 2.573 120.905 118.700 -0.614 0.000 2.446 225 N HA 0.520 5.260 4.740 -0.001 0.000 0.265 225 N C -1.499 173.876 175.510 -0.224 0.000 0.975 225 N CA -0.333 52.523 53.050 -0.324 0.000 0.928 225 N CB 0.938 39.372 38.487 -0.089 0.000 1.160 225 N HN 0.377 nan 8.380 nan 0.000 0.495 226 I N 4.603 125.056 120.570 -0.195 0.000 2.406 226 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 226 I C -2.180 173.866 176.117 -0.118 0.000 0.999 226 I CA -2.194 59.017 61.300 -0.149 0.000 1.124 226 I CB 1.823 39.737 38.000 -0.144 0.000 1.289 226 I HN 0.338 nan 8.210 nan 0.000 0.441 227 P HA 0.058 nan 4.420 nan 0.000 0.263 227 P C 0.026 177.285 177.300 -0.069 0.000 1.195 227 P CA 0.488 63.543 63.100 -0.074 0.000 0.762 227 P CB 0.459 32.123 31.700 -0.059 0.000 0.799 228 N N 1.341 120.003 118.700 -0.064 0.000 2.972 228 N HA -0.159 4.580 4.740 -0.001 0.000 0.225 228 N C 0.759 176.234 175.510 -0.058 0.000 0.883 228 N CA 1.549 54.567 53.050 -0.054 0.000 1.010 228 N CB -1.150 37.309 38.487 -0.046 0.000 1.052 228 N HN 0.547 nan 8.380 nan 0.000 0.598 229 K N 0.162 120.517 120.400 -0.075 0.000 2.286 229 K HA 0.367 4.687 4.320 -0.001 0.000 0.203 229 K C 1.281 177.826 176.600 -0.092 0.000 1.078 229 K CA 0.885 57.128 56.287 -0.073 0.000 0.957 229 K CB 0.631 33.086 32.500 -0.076 0.000 1.018 229 K HN 0.316 nan 8.250 nan 0.000 0.484 230 G N 1.193 109.910 108.800 -0.139 0.000 2.445 230 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.212 230 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.212 230 G C -1.073 173.683 174.900 -0.239 0.000 1.217 230 G CA -0.679 44.283 45.100 -0.230 0.000 1.002 230 G HN 0.269 nan 8.290 nan 0.000 0.574 231 H N 0.212 119.231 119.070 -0.084 0.000 2.929 231 H HA 0.457 5.012 4.556 -0.001 0.000 0.317 231 H C 0.179 175.435 175.328 -0.120 0.000 1.031 231 H CA 0.740 56.710 56.048 -0.130 0.000 1.466 231 H CB 0.745 30.232 29.762 -0.458 0.000 1.482 231 H HN 0.508 nan 8.280 nan 0.000 0.561 232 V N 5.232 125.131 119.914 -0.025 0.000 2.709 232 V HA 0.251 4.370 4.120 -0.001 0.000 0.308 232 V C -0.424 175.749 176.094 0.131 0.000 1.062 232 V CA -0.814 61.499 62.300 0.021 0.000 0.901 232 V CB 2.452 34.215 31.823 -0.100 0.000 1.003 232 V HN 0.424 nan 8.190 nan 0.000 0.425 233 L N 5.283 126.641 121.223 0.225 0.000 2.441 233 L HA 0.666 5.005 4.340 -0.001 0.000 0.270 233 L C -1.312 175.626 176.870 0.114 0.000 0.973 233 L CA -0.179 54.809 54.840 0.247 0.000 0.842 233 L CB 1.659 43.954 42.059 0.393 0.000 1.239 233 L HN 0.514 nan 8.230 nan 0.000 0.406 234 L N 5.701 126.938 121.223 0.024 0.000 2.276 234 L HA 0.551 4.890 4.340 -0.001 0.000 0.286 234 L C -0.284 176.536 176.870 -0.083 0.000 1.061 234 L CA -0.020 54.778 54.840 -0.071 0.000 0.807 234 L CB 0.713 42.734 42.059 -0.063 0.000 1.177 234 L HN 0.789 nan 8.230 nan 0.000 0.429 235 H N 1.109 120.083 119.070 -0.159 0.000 2.946 235 H HA 0.730 5.286 4.556 -0.001 0.000 0.365 235 H C -0.589 174.676 175.328 -0.106 0.000 1.197 235 H CA -1.290 54.578 56.048 -0.300 0.000 1.131 235 H CB 0.842 30.131 29.762 -0.788 0.000 1.849 235 H HN 0.236 nan 8.280 nan 0.000 0.555 236 R N 0.742 121.306 120.500 0.107 0.000 2.734 236 R HA 0.170 4.510 4.340 -0.001 0.000 0.266 236 R C 0.098 176.553 176.300 0.259 0.000 1.044 236 R CA 0.356 56.575 56.100 0.198 0.000 1.128 236 R CB 0.004 30.513 30.300 0.349 0.000 1.010 236 R HN 0.969 nan 8.270 nan 0.000 0.461 237 T N -1.134 113.512 114.554 0.155 0.000 2.882 237 T HA 0.193 4.542 4.350 -0.001 0.000 0.287 237 T C -1.700 173.098 174.700 0.163 0.000 1.014 237 T CA -1.659 60.513 62.100 0.121 0.000 1.049 237 T CB 1.042 69.937 68.868 0.045 0.000 1.001 237 T HN 0.202 nan 8.240 nan 0.000 0.525 238 P HA -0.090 nan 4.420 nan 0.000 0.217 238 P C 1.114 178.447 177.300 0.056 0.000 1.148 238 P CA 1.088 64.257 63.100 0.115 0.000 0.828 238 P CB 0.027 31.784 31.700 0.095 0.000 0.783 239 E N -0.299 119.917 120.200 0.026 0.000 2.106 239 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 239 E C 1.884 178.434 176.600 -0.084 0.000 0.984 239 E CA 1.129 57.518 56.400 -0.018 0.000 0.806 239 E CB -0.626 29.065 29.700 -0.015 0.000 0.750 239 E HN 0.458 nan 8.360 nan 0.000 0.458 240 E N -0.726 119.401 120.200 -0.122 0.000 2.051 240 E HA -0.040 4.310 4.350 -0.001 0.000 0.189 240 E C -0.052 176.146 176.600 -0.671 0.000 0.979 240 E CA 0.748 56.919 56.400 -0.380 0.000 0.803 240 E CB 0.162 29.663 29.700 -0.332 0.000 0.761 240 E HN 0.288 nan 8.360 nan 0.000 0.451 241 Y N -0.008 120.338 120.300 0.077 0.000 2.544 241 Y HA 0.183 4.732 4.550 -0.001 0.000 0.347 241 Y C -1.972 173.979 175.900 0.084 0.000 1.089 241 Y CA -1.767 56.382 58.100 0.081 0.000 1.230 241 Y CB 1.432 39.955 38.460 0.104 0.000 1.101 241 Y HN 0.036 nan 8.280 nan 0.000 0.641 242 P HA -0.179 nan 4.420 nan 0.000 0.218 242 P C 0.839 178.207 177.300 0.113 0.000 1.148 242 P CA 1.615 64.782 63.100 0.112 0.000 0.822 242 P CB 0.611 32.349 31.700 0.065 0.000 0.784 243 E N -0.254 120.018 120.200 0.119 0.000 2.216 243 E HA -0.008 4.342 4.350 -0.001 0.000 0.192 243 E C 2.123 178.758 176.600 0.058 0.000 0.988 243 E CA 0.719 57.163 56.400 0.074 0.000 0.834 243 E CB -0.578 29.158 29.700 0.060 0.000 0.772 243 E HN 0.274 nan 8.360 nan 0.000 0.479 244 S N 1.204 116.969 115.700 0.108 0.000 2.395 244 S HA 0.007 4.477 4.470 -0.001 0.000 0.225 244 S C 2.125 176.798 174.600 0.122 0.000 1.027 244 S CA 0.776 59.022 58.200 0.077 0.000 0.965 244 S CB -0.032 63.254 63.200 0.143 0.000 0.812 244 S HN 0.367 nan 8.310 nan 0.000 0.482 245 A N 2.022 124.963 122.820 0.202 0.000 1.972 245 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 245 A C 1.979 179.599 177.584 0.061 0.000 1.169 245 A CA 1.372 53.513 52.037 0.174 0.000 0.635 245 A CB -0.422 18.705 19.000 0.212 0.000 0.810 245 A HN 0.435 nan 8.150 nan 0.000 0.446 246 K N -0.482 119.943 120.400 0.041 0.000 2.147 246 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 246 K C 1.787 178.356 176.600 -0.051 0.000 1.049 246 K CA 1.287 57.576 56.287 0.003 0.000 0.936 246 K CB -0.265 32.238 32.500 0.005 0.000 0.722 246 K HN 0.343 nan 8.250 nan 0.000 0.446 247 V N 0.324 120.171 119.914 -0.112 0.000 2.283 247 V HA -0.229 3.890 4.120 -0.001 0.000 0.243 247 V C 1.781 177.708 176.094 -0.278 0.000 1.039 247 V CA 1.552 63.717 62.300 -0.225 0.000 1.016 247 V CB -0.540 31.081 31.823 -0.336 0.000 0.650 247 V HN 0.232 nan 8.190 nan 0.000 0.449 248 Y N 0.787 120.972 120.300 -0.192 0.000 2.207 248 Y HA -0.272 4.277 4.550 -0.001 0.000 0.287 248 Y C 2.887 178.657 175.900 -0.217 0.000 1.156 248 Y CA 1.719 59.653 58.100 -0.277 0.000 1.182 248 Y CB -0.603 37.527 38.460 -0.551 0.000 0.979 248 Y HN 0.243 nan 8.280 nan 0.000 0.521 249 E N 1.157 121.342 120.200 -0.026 0.000 2.219 249 E HA -0.271 4.079 4.350 -0.001 0.000 0.198 249 E C 2.209 178.809 176.600 0.001 0.000 0.998 249 E CA 1.547 57.950 56.400 0.005 0.000 0.818 249 E CB -0.455 29.255 29.700 0.017 0.000 0.741 249 E HN 0.612 nan 8.360 nan 0.000 0.477 250 K N 0.057 120.437 120.400 -0.033 0.000 2.439 250 K HA 0.218 4.537 4.320 -0.001 0.000 0.197 250 K C 1.505 178.089 176.600 -0.026 0.000 1.041 250 K CA 1.066 57.334 56.287 -0.033 0.000 0.970 250 K CB -0.755 31.708 32.500 -0.061 0.000 0.773 250 K HN 0.503 nan 8.250 nan 0.000 0.479 251 L N 2.408 123.609 121.223 -0.037 0.000 2.415 251 L HA 0.027 4.366 4.340 -0.001 0.000 0.269 251 L C 1.180 178.103 176.870 0.089 0.000 1.244 251 L CA -0.539 54.280 54.840 -0.034 0.000 1.113 251 L CB 0.323 42.242 42.059 -0.234 0.000 1.352 251 L HN 0.089 nan 8.230 nan 0.000 0.433 252 K N -0.639 119.814 120.400 0.088 0.000 2.283 252 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 252 K C 0.856 177.544 176.600 0.148 0.000 1.048 252 K CA 0.821 57.170 56.287 0.103 0.000 0.948 252 K CB -0.191 32.350 32.500 0.069 0.000 0.742 252 K HN 0.578 nan 8.250 nan 0.000 0.458 253 D N -0.766 119.760 120.400 0.210 0.000 2.339 253 D HA 0.107 4.747 4.640 -0.001 0.000 0.217 253 D C 0.151 176.634 176.300 0.305 0.000 1.050 253 D CA 0.264 54.408 54.000 0.240 0.000 0.856 253 D CB -0.009 40.939 40.800 0.247 0.000 0.922 253 D HN 0.394 nan 8.370 nan 0.000 0.518 257 I N 4.086 124.662 120.570 0.009 0.000 2.420 257 I HA 0.346 4.516 4.170 -0.001 0.000 0.282 257 I C -2.297 173.606 176.117 -0.356 0.000 1.019 257 I CA -1.744 59.487 61.300 -0.115 0.000 1.130 257 I CB 1.982 39.930 38.000 -0.087 0.000 1.262 257 I HN 0.214 nan 8.210 nan 0.000 0.454 258 P HA 0.158 nan 4.420 nan 0.000 0.276 258 P C -0.636 176.535 177.300 -0.215 0.000 1.243 258 P CA -0.090 62.729 63.100 -0.468 0.000 0.768 258 P CB 1.404 32.979 31.700 -0.208 0.000 0.856 259 V N 3.598 123.411 119.914 -0.169 0.000 2.483 259 V HA 0.218 4.337 4.120 -0.001 0.000 0.297 259 V C 0.568 176.671 176.094 0.016 0.000 1.027 259 V CA -0.408 61.872 62.300 -0.034 0.000 0.855 259 V CB 1.611 33.457 31.823 0.037 0.000 0.995 259 V HN 0.520 nan 8.190 nan 0.000 0.424 263 E N 2.236 122.461 120.200 0.043 0.000 2.076 263 E HA 0.217 4.566 4.350 -0.001 0.000 0.190 263 E C 1.930 178.573 176.600 0.071 0.000 0.979 263 E CA 1.024 57.450 56.400 0.044 0.000 0.807 263 E CB -0.293 29.426 29.700 0.031 0.000 0.761 263 E HN 0.542 nan 8.360 nan 0.000 0.454 264 L N 0.868 122.149 121.223 0.095 0.000 2.217 264 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 264 L C 2.528 179.496 176.870 0.162 0.000 1.107 264 L CA 0.740 55.686 54.840 0.176 0.000 0.783 264 L CB -0.323 41.873 42.059 0.227 0.000 0.919 264 L HN 0.160 nan 8.230 nan 0.000 0.442 265 E N 1.073 121.338 120.200 0.109 0.000 2.147 265 E HA -0.281 4.068 4.350 -0.001 0.000 0.199 265 E C 1.968 178.606 176.600 0.063 0.000 1.005 265 E CA 1.518 57.969 56.400 0.084 0.000 0.810 265 E CB 0.126 29.889 29.700 0.105 0.000 0.736 265 E HN 0.422 nan 8.360 nan 0.000 0.460 266 K N -0.141 120.297 120.400 0.063 0.000 2.209 266 K HA -0.104 4.216 4.320 -0.001 0.000 0.204 266 K C 1.610 178.236 176.600 0.043 0.000 1.048 266 K CA 1.302 57.618 56.287 0.047 0.000 0.940 266 K CB 0.135 32.660 32.500 0.041 0.000 0.729 266 K HN 0.193 nan 8.250 nan 0.000 0.451 267 V N -1.950 118.004 119.914 0.067 0.000 3.099 267 V HA 0.176 4.295 4.120 -0.001 0.000 0.356 267 V C -0.737 175.327 176.094 -0.051 0.000 1.364 267 V CA -0.419 61.917 62.300 0.059 0.000 1.229 267 V CB -0.446 31.474 31.823 0.161 0.000 1.227 267 V HN 0.193 nan 8.190 nan 0.000 0.493 268 D N -0.238 120.125 120.400 -0.062 0.000 3.041 268 D HA -0.129 4.511 4.640 -0.001 0.000 0.220 268 D C 0.758 176.902 176.300 -0.260 0.000 1.157 268 D CA 1.491 55.412 54.000 -0.132 0.000 0.876 268 D CB -1.289 39.422 40.800 -0.148 0.000 1.107 268 D HN 0.874 nan 8.370 nan 0.000 0.422 269 G N -0.629 108.014 108.800 -0.261 0.000 2.412 269 G HA2 0.605 4.564 3.960 -0.001 0.000 0.318 269 G HA3 0.605 4.564 3.960 -0.001 0.000 0.318 269 G C 0.083 174.974 174.900 -0.015 0.000 1.146 269 G CA -0.486 44.431 45.100 -0.306 0.000 0.882 269 G HN 0.046 nan 8.290 nan 0.000 0.501 270 L N -0.106 121.124 121.223 0.012 0.000 2.225 270 L HA 0.510 4.850 4.340 -0.001 0.000 0.257 270 L C 1.752 178.662 176.870 0.065 0.000 1.101 270 L CA -0.795 54.077 54.840 0.053 0.000 1.073 270 L CB 0.111 42.196 42.059 0.043 0.000 1.627 270 L HN 0.439 nan 8.230 nan 0.000 0.518 271 L N -0.256 121.023 121.223 0.092 0.000 2.027 271 L HA -0.140 4.199 4.340 -0.001 0.000 0.206 271 L C 2.348 179.343 176.870 0.209 0.000 1.074 271 L CA 1.900 56.835 54.840 0.159 0.000 0.745 271 L CB -0.579 41.590 42.059 0.182 0.000 0.898 271 L HN 0.998 nan 8.230 nan 0.000 0.433 272 T N -3.358 111.285 114.554 0.148 0.000 2.995 272 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 272 T C 1.934 176.720 174.700 0.144 0.000 1.091 272 T CA 0.765 62.955 62.100 0.150 0.000 1.128 272 T CB -1.075 67.849 68.868 0.093 0.000 0.891 272 T HN 0.587 nan 8.240 nan 0.000 0.492 273 C N 0.118 119.490 119.300 0.122 0.000 2.437 273 C HA 0.192 4.651 4.460 -0.001 0.000 0.283 273 C C 2.373 177.509 174.990 0.244 0.000 1.424 273 C CA -0.515 58.596 59.018 0.155 0.000 1.782 273 C CB -2.056 25.762 27.740 0.129 0.000 1.833 273 C HN 0.647 nan 8.230 nan 0.000 0.532 274 C N 2.078 121.490 119.300 0.187 0.000 2.855 274 C HA 0.399 4.858 4.460 -0.001 0.000 0.279 274 C C 1.122 176.287 174.990 0.291 0.000 1.270 274 C CA 0.275 59.383 59.018 0.150 0.000 1.702 274 C CB -2.123 25.505 27.740 -0.186 0.000 1.949 274 C HN 0.845 nan 8.230 nan 0.000 0.618 275 S N -0.880 114.995 115.700 0.293 0.000 2.588 275 S HA 0.774 5.243 4.470 -0.001 0.000 0.275 275 S C -1.281 173.400 174.600 0.136 0.000 1.130 275 S CA -0.522 57.809 58.200 0.218 0.000 0.855 275 S CB 1.631 64.945 63.200 0.190 0.000 1.116 275 S HN -0.087 nan 8.310 nan 0.000 0.472 276 V N 2.034 122.005 119.914 0.094 0.000 2.409 276 V HA 0.457 4.577 4.120 -0.001 0.000 0.291 276 V C -0.746 175.374 176.094 0.044 0.000 1.020 276 V CA -0.632 61.707 62.300 0.064 0.000 0.848 276 V CB 1.229 33.087 31.823 0.058 0.000 0.990 276 V HN 0.820 nan 8.190 nan 0.000 0.430 277 L N 6.318 127.556 121.223 0.025 0.000 2.282 277 L HA 0.643 4.983 4.340 -0.001 0.000 0.288 277 L C -0.719 176.151 176.870 -0.001 0.000 1.033 277 L CA -0.340 54.501 54.840 0.001 0.000 0.807 277 L CB 1.520 43.563 42.059 -0.027 0.000 1.209 277 L HN 0.478 nan 8.230 nan 0.000 0.423 278 I N 2.784 123.365 120.570 0.019 0.000 2.498 278 I HA 0.281 4.451 4.170 -0.001 0.000 0.290 278 I C -0.406 175.734 176.117 0.039 0.000 1.032 278 I CA -0.418 60.893 61.300 0.018 0.000 1.073 278 I CB 2.148 40.157 38.000 0.015 0.000 1.251 278 I HN 0.462 nan 8.210 nan 0.000 0.426 279 N N 5.128 123.836 118.700 0.012 0.000 2.457 279 N HA 0.678 5.417 4.740 -0.001 0.000 0.250 279 N C -0.664 174.865 175.510 0.031 0.000 0.982 279 N CA -0.117 52.949 53.050 0.027 0.000 0.941 279 N CB 0.821 39.310 38.487 0.003 0.000 1.120 279 N HN 0.698 nan 8.380 nan 0.000 0.505 280 K N 0.000 120.440 120.400 0.067 0.000 2.780 280 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 280 K CA 0.000 56.304 56.287 0.028 0.000 0.838 280 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543